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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CsV2(PO6)2 by Materials Project

CsV2(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms. In the second O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one V atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVP2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsV2P3O14 by Materials Project

CsV2P3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.65 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.59–2.46 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one V, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Cs, one V, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVPO5 by Materials Project

CsVOPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.47 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsV2P5O16 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsV(PO3)4 by Materials Project

CsV(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.46 Å) and six longer (3.58 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.32 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) V–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO12 cuboctahedra, corners with two VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2V(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗